Degree of Unsaturation (DBE / IHD)
Compute Degree of Unsaturation (DBE / IHD) using DBE = C − H/2 − X/2 + N/2 + 1.
DBE = C − H/2 − X/2 + N/2 + 1Open calculator🧬 Category
Organic Chemistry Calculators
SMILES-based reaction prediction, mechanism labeling, DBE, stereochemistry, and logP.
17 calculators in this category.
Enantiomeric Excess
Compute Enantiomeric Excess using ee = \ | R − S\ | / (R + S) × 100.
ee = \ | R − S\ | / (R + S) × 100Open calculatorEyring–Polanyi Linear Form
Compute Eyring–Polanyi Linear Form using ln(k/T) = −ΔH‡/(R T) + ln(k_B/h) + ΔS‡/R.
ln(k/T) = −ΔH‡/(R T) + ln(k_B/h) + ΔS‡/ROpen calculatorHammett Equation (equilibrium form)
Compute Hammett Equation (equilibrium form) using log(K/K_0) = ρ σ.
log(K/K_0) = ρ σOpen calculatorHammett Equation (rate form)
Compute Hammett Equation (rate form) using log(k/k_0) = ρ σ.
log(k/k_0) = ρ σOpen calculatorHooke’s Law Approximation for IR Stretching
Compute Hooke’s Law Approximation for IR Stretching using ṽ = (1 / 2πc) √(k / μ).
ṽ = (1 / 2πc) √(k / μ)Open calculatorHückel’s Rule
Compute Hückel’s Rule using π electrons = 4n + 2.
π electrons = 4n + 2Open calculatorIndex of Refraction (Snell / refractometry)
Compute Index of Refraction (Snell / refractometry) using n_1 sinθ_1 = n_2 sinθ_2.
n_1 sinθ_1 = n_2 sinθ_2Open calculatorlogP
Compute logP using logP = log10([solute]_octanol / [solute]_water).
logP = log10([solute]_octanol / [solute]_water)Open calculatorNMR Chemical Shift
Compute NMR Chemical Shift using δ = ((ν_sample − ν_ref) / ν_0) × 10^6.
δ = ((ν_sample − ν_ref) / ν_0) × 10^6Open calculatorNMR n+1 Rule
Compute NMR n+1 Rule using multiplicity = n + 1.
multiplicity = n + 1Open calculatorOptical Purity
Compute Optical Purity using optical purity = (observed rotation / rotation of pure enantiomer) × 100.
optical purity = (observed rotation / rotation of pure enantiomer) × 100Open calculatorPartition Coefficient
Compute Partition Coefficient using P = [solute]_octanol / [solute]_water.
P = [solute]_octanol / [solute]_waterOpen calculatorReaction Predictor
Predict plausible organic products by matching reactant SMILES against a curated library of 200+ named reactions.
SolverOpen calculatorReduced Mass
Compute Reduced Mass using μ = m_1 m_2 / (m_1 + m_2).
μ = m_1 m_2 / (m_1 + m_2)Open calculatorSpecific Rotation
Compute Specific Rotation using [α]^T_λ = α_obs / (l c).
[α]^T_λ = α_obs / (l c)Open calculatorTaft Equation
Compute Taft Equation using log(k_s/k_CH3) = ρ*σ* + δE_s.
log(k_s/k_CH3) = ρ*σ* + δE_sOpen calculator